data_16601 ####################### # Entry information # ####################### save_entry_information _Saveframe_category entry_information _Entry_title ; kkgf ; _BMRB_accession_number 16601 _BMRB_flat_file_name bmr16601.str _Entry_type original _Submission_date 2009-11-09 _Accession_date 2009-11-09 _Entry_origination author _NMR_STAR_version 2.1.1 _Experimental_method NMR _Details 'structure of the HCV Core-E1 signal peptide' loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Montserret Roland . . 2 Penin Francois . . stop_ loop_ _Saveframe_category_type _Saveframe_category_type_count assigned_chemical_shifts 1 stop_ loop_ _Data_type _Data_type_count "1H chemical shifts" 134 "13C chemical shifts" 75 stop_ loop_ _Revision_date _Revision_keyword _Revision_author _Revision_detail 2012-08-22 update BMRB 'update entry citation' 2012-06-26 original author 'original release' stop_ save_ ############################# # Citation for this entry # ############################# save_citation _Saveframe_category entry_citation _Citation_full . _Citation_title 'Structural analysis of hepatitis C virus core-e1 signal Peptide and requirements for cleavage of the genotype 3a signal sequence by signal Peptide peptidase.' _Citation_status published _Citation_type journal _CAS_abstract_code . _MEDLINE_UI_code . _PubMed_ID 22593157 loop_ _Author_ordinal _Author_family_name _Author_given_name _Author_middle_initials _Author_family_title 1 Oehler Verena . . 2 Filipe Ana . . 3 Montserret Roland . . 4 'da Costa' Daniel . . 5 Brown Gaie . . 6 Penin Francois . . 7 McLauchlan John . . stop_ _Journal_abbreviation 'J. Virol.' _Journal_name_full 'Journal of virology' _Journal_volume 86 _Journal_issue 15 _Journal_CSD . _Book_chapter_title . _Book_volume . _Book_series . _Book_ISBN . _Conference_state_province . _Conference_abstract_number . _Page_first 7818 _Page_last 7828 _Year 2012 _Details . save_ ################################## # Molecular system description # ################################## save_assembly _Saveframe_category molecular_system _Mol_system_name 'HCV Core-E1 signal peptide' _Enzyme_commission_number . loop_ _Mol_system_component_name _Mol_label HCV_Core-E1 $entity stop_ _System_molecular_weight . _System_physical_state native _System_oligomer_state ? _System_paramagnetic no _System_thiol_state . _Database_query_date . _Details . save_ ######################## # Monomeric polymers # ######################## save_entity _Saveframe_category monomeric_polymer _Mol_type polymer _Mol_polymer_class protein _Name_common HCV_Core-E1 _Molecular_mass 2881.567 _Mol_thiol_state 'all free' loop_ _Biological_function 'membrane signal peptide' stop_ _Details 'KK N-terminus solubilization tag' ############################## # Polymer residue sequence # ############################## _Residue_count 27 _Mol_residue_sequence ; KKGFPFSIFLLALLSCITVP VSAAQVK ; loop_ _Residue_seq_code _Residue_label 1 LYS 2 LYS 3 GLY 4 PHE 5 PRO 6 PHE 7 SER 8 ILE 9 PHE 10 LEU 11 LEU 12 ALA 13 LEU 14 LEU 15 SER 16 CYS 17 ILE 18 THR 19 VAL 20 PRO 21 VAL 22 SER 23 ALA 24 ALA 25 GLN 26 VAL 27 LYS stop_ _Sequence_homology_query_date . _Sequence_homology_query_revised_last_date 2015-06-13 loop_ _Database_name _Database_accession_code _Database_entry_mol_name _Sequence_query_to_submitted_percentage _Sequence_subject_length _Sequence_identity _Sequence_positive _Sequence_homology_expectation_value BMRB 17891 kkgf 100.00 27 100.00 100.00 3.45e-08 PDB 2LIF "Solution Structure Of Kkgf" 100.00 27 100.00 100.00 3.45e-08 DBJ BAB32872 "polyprotein [Hepatitis C virus (isolate JFH-1)] [Hepatitis C virus JFH-1]" 92.59 3033 100.00 100.00 3.34e-06 DBJ BAF34893 "HCV polyprotein [Hepatitis C virus full-length replicon pFGR-JFH1]" 92.59 3033 100.00 100.00 3.34e-06 DBJ BAF95986 "polyprotein, partial [Hepatitis C virus subtype 2a]" 81.48 146 100.00 100.00 9.72e-04 GB ABN54499 "polyprotein, partial [Hepatitis C virus]" 92.59 158 100.00 100.00 1.64e-06 GB ABN54513 "polyprotein, partial [Hepatitis C virus]" 92.59 157 100.00 100.00 2.11e-06 GB ABN54545 "polyprotein, partial [Hepatitis C virus]" 81.48 149 100.00 100.00 1.05e-03 GB ABN54546 "polyprotein, partial [Hepatitis C virus]" 81.48 149 100.00 100.00 8.90e-04 GB ABN54549 "polyprotein, partial [Hepatitis C virus]" 81.48 149 100.00 100.00 1.05e-03 SP Q99IB8 "RecName: Full=Genome polyprotein; Contains: RecName: Full=Core protein p21; AltName: Full=Capsid protein C; AltName: Full=p21; " 92.59 3033 100.00 100.00 3.34e-06 stop_ save_ #################### # Natural source # #################### save_natural_source _Saveframe_category natural_source loop_ _Mol_label _Organism_name_common _NCBI_taxonomy_ID _Superkingdom _Kingdom _Genus _Species _Strain $entity 'Hepatitis C virus' 11103 virus . Hepatitis "C virus" JFH1 stop_ save_ ######################### # Experimental source # ######################### save_experimental_source _Saveframe_category experimental_source loop_ _Mol_label _Production_method _Host_organism_name_common _Genus _Species _Strain _Vector_name $entity 'chemical synthesis' . none none . none stop_ save_ ##################################### # Sample contents and methodology # ##################################### ######################## # Sample description # ######################## save_sample_1 _Saveframe_category sample _Sample_type solution _Details . loop_ _Mol_label _Concentration_value _Concentration_value_units _Isotopic_labeling $entity 2 mM 'natural abundance' DSS 0.01 mM 'natural abundance' H2O 50 %v/v 'natural abundance' 'trifluoroethanol d2OH' 50 %v/v 'natural abundance' stop_ save_ ############################ # Computer software used # ############################ save_TOPSPIN _Saveframe_category software _Name TOPSPIN _Version . loop_ _Vendor _Address _Electronic_address 'Bruker Biospin' . . stop_ loop_ _Task 'data collection' stop_ _Details . save_ save_SPARKY _Saveframe_category software _Name SPARKY _Version . loop_ _Vendor _Address _Electronic_address Goddard . . stop_ loop_ _Task 'chemical shift assignment' stop_ _Details . save_ save_X-PLOR_NIH _Saveframe_category software _Name 'X-PLOR NIH' _Version . loop_ _Vendor _Address _Electronic_address 'Schwieters, Kuszewski, Tjandra and Clore' . . stop_ loop_ _Task 'structure solution' stop_ _Details . save_ save_Molmol _Saveframe_category software _Name Molmol _Version . loop_ _Vendor _Address _Electronic_address 'Koradi, Billeter and Wuthrich' . . stop_ loop_ _Task 'structures superposition' stop_ _Details . save_ save_TALOS _Saveframe_category software _Name TALOS _Version . loop_ _Vendor _Address _Electronic_address 'Cornilescu, Delaglio and Bax' . . stop_ loop_ _Task 'dihedral angle calculations' stop_ _Details . save_ ######################### # Experimental detail # ######################### ################################## # NMR Spectrometer definitions # ################################## save_spectrometer_1 _Saveframe_category NMR_spectrometer _Manufacturer Bruker _Model Avance _Field_strength 500 _Details . save_ ############################# # NMR applied experiments # ############################# save_2D_1H-13C_HSQC_1 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-13C HSQC' _Sample_label $sample_1 save_ save_2D_1H-1H_NOESY_2 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H NOESY' _Sample_label $sample_1 save_ save_2D_1H-1H_TOCSY_3 _Saveframe_category NMR_applied_experiment _Experiment_name '2D 1H-1H TOCSY' _Sample_label $sample_1 save_ save_2D_DQF-COSY_4 _Saveframe_category NMR_applied_experiment _Experiment_name '2D DQF-COSY' _Sample_label $sample_1 save_ ####################### # Sample conditions # ####################### save_sample_conditions_1 _Saveframe_category sample_conditions _Details 'acidic pH' loop_ _Variable_type _Variable_value _Variable_value_error _Variable_value_units pressure 1 . atm temperature 298 . K stop_ save_ #################### # NMR parameters # #################### ############################## # Assigned chemical shifts # ############################## ################################ # Chemical shift referencing # ################################ save_chemical_shift_reference_1 _Saveframe_category chemical_shift_reference _Details 'DSS in sample' loop_ _Mol_common_name _Atom_type _Atom_isotope_number _Atom_group _Chem_shift_units _Chem_shift_value _Reference_method _Reference_type _External_reference_sample_geometry _External_reference_location _External_reference_axis _Indirect_shift_ratio DSS C 13 'methyl protons' ppm 0.00 na indirect . . . 0.251449530 DSS H 1 'methyl protons' ppm 0.00 internal direct . . . 1.000000000 stop_ save_ ################################### # Assigned chemical shift lists # ################################### ################################################################### # Chemical Shift Ambiguity Index Value Definitions # # # # The values other than 1 are used for those atoms with different # # chemical shifts that cannot be assigned to stereospecific atoms # # or to specific residues or chains. # # # # Index Value Definition # # # # 1 Unique (including isolated methyl protons, # # geminal atoms, and geminal methyl # # groups with identical chemical shifts) # # (e.g. ILE HD11, HD12, HD13 protons) # # 2 Ambiguity of geminal atoms or geminal methyl # # proton groups (e.g. ASP HB2 and HB3 # # protons, LEU CD1 and CD2 carbons, or # # LEU HD11, HD12, HD13 and HD21, HD22, # # HD23 methyl protons) # # 3 Aromatic atoms on opposite sides of # # symmetrical rings (e.g. TYR HE1 and HE2 # # protons) # # 4 Intraresidue ambiguities (e.g. LYS HG and # # HD protons or TRP HZ2 and HZ3 protons) # # 5 Interresidue ambiguities (LYS 12 vs. LYS 27) # # 6 Intermolecular ambiguities (e.g. ASP 31 CA # # in monomer 1 and ASP 31 CA in monomer 2 # # of an asymmetrical homodimer, duplex # # DNA assignments, or other assignments # # that may apply to atoms in one or more # # molecule in the molecular assembly) # # 9 Ambiguous, specific ambiguity not defined # # # ################################################################### save_assigned_chem_shift_list_1 _Saveframe_category assigned_chemical_shifts _Details . loop_ _Software_label $SPARKY stop_ loop_ _Experiment_label '2D 1H-13C HSQC' '2D 1H-1H NOESY' '2D 1H-1H TOCSY' '2D DQF-COSY' stop_ loop_ _Sample_label $sample_1 stop_ _Sample_conditions_label $sample_conditions_1 _Chem_shift_reference_set_label $chemical_shift_reference_1 _Mol_system_component_name HCV_Core-E1 _Text_data_format . _Text_data . loop_ _Atom_shift_assign_ID _Residue_author_seq_code _Residue_seq_code _Residue_label _Atom_name _Atom_type _Chem_shift_value _Chem_shift_value_error _Chem_shift_ambiguity_code 1 1 1 LYS HA H 4.07 0.01 1 2 1 1 LYS HB2 H 1.97 0.01 2 3 1 1 LYS HB3 H 1.97 0.01 2 4 1 1 LYS HD2 H 1.76 0.01 2 5 1 1 LYS HD3 H 1.76 0.01 2 6 1 1 LYS HE2 H 3.05 0.01 2 7 1 1 LYS HE3 H 3.05 0.01 2 8 1 1 LYS HG2 H 1.53 0.01 2 9 1 1 LYS HG3 H 1.53 0.01 2 10 1 1 LYS CA C 56.66 0.01 1 11 1 1 LYS CB C 34.13 0.01 1 12 1 1 LYS CD C 29.94 0.01 1 13 1 1 LYS CE C 42.88 0.01 1 14 1 1 LYS CG C 24.72 0.01 1 15 2 2 LYS H H 8.62 0.01 1 16 2 2 LYS HA H 4.42 0.01 1 17 2 2 LYS HB2 H 1.88 0.01 1 18 2 2 LYS HB3 H 1.83 0.01 1 19 2 2 LYS HD2 H 1.74 0.01 2 20 2 2 LYS HD3 H 1.74 0.01 2 21 2 2 LYS HE2 H 3.03 0.01 2 22 2 2 LYS HE3 H 3.03 0.01 2 23 2 2 LYS CA C 57.51 0.01 1 24 2 2 LYS CB C 34.30 0.01 1 25 2 2 LYS CD C 29.97 0.01 1 26 2 2 LYS CE C 43.04 0.01 1 27 3 3 GLY H H 8.21 0.01 1 28 3 3 GLY HA2 H 3.98 0.01 2 29 3 3 GLY HA3 H 3.98 0.01 2 30 3 3 GLY CA C 45.46 0.01 1 31 4 4 PHE H H 7.97 0.01 1 32 4 4 PHE HA H 4.90 0.01 1 33 4 4 PHE HB2 H 2.97 0.01 2 34 4 4 PHE HB3 H 2.97 0.01 2 35 4 4 PHE CA C 56.54 0.01 1 36 4 4 PHE CB C 40.69 0.01 1 37 5 5 PRO HA H 4.53 0.01 1 38 5 5 PRO HB2 H 2.13 0.01 1 39 5 5 PRO HB3 H 1.94 0.01 1 40 5 5 PRO HD2 H 3.73 0.01 1 41 5 5 PRO HD3 H 3.19 0.01 1 42 5 5 PRO HG2 H 1.94 0.01 1 43 5 5 PRO HG3 H 1.80 0.01 1 44 5 5 PRO CA C 64.24 0.01 1 45 5 5 PRO CB C 31.54 0.01 1 46 5 5 PRO CD C 51.18 0.01 1 47 5 5 PRO CG C 27.77 0.01 1 48 6 6 PHE H H 7.54 0.01 1 49 6 6 PHE HA H 4.52 0.01 1 50 6 6 PHE HB2 H 3.17 0.01 2 51 6 6 PHE HB3 H 3.17 0.01 2 52 6 6 PHE CA C 60.33 0.01 1 53 6 6 PHE CB C 40.35 0.01 1 54 7 7 SER H H 7.77 0.01 1 55 7 7 SER HA H 4.28 0.01 1 56 7 7 SER HB2 H 4.00 0.01 1 57 7 7 SER HB3 H 3.96 0.01 1 58 7 7 SER CA C 61.14 0.01 1 59 7 7 SER CB C 64.20 0.01 1 60 8 8 ILE H H 7.62 0.01 1 61 8 8 ILE HA H 3.97 0.01 1 62 8 8 ILE HB H 1.87 0.01 1 63 8 8 ILE HD1 H 0.86 0.01 1 64 8 8 ILE HG12 H 1.48 0.01 1 65 8 8 ILE HG13 H 1.26 0.01 1 66 8 8 ILE HG2 H 0.84 0.01 1 67 8 8 ILE CA C 64.29 0.01 1 68 8 8 ILE CB C 38.55 0.01 1 69 8 8 ILE CD1 C 12.71 0.01 1 70 8 8 ILE CG1 C 28.87 0.01 1 71 8 8 ILE CG2 C 17.45 0.01 1 72 9 9 PHE H H 7.42 0.01 1 73 9 9 PHE HA H 4.32 0.01 1 74 9 9 PHE HB2 H 3.18 0.01 1 75 9 9 PHE HB3 H 3.12 0.01 1 76 9 9 PHE CA C 61.42 0.01 1 77 9 9 PHE CB C 39.63 0.01 1 78 10 10 LEU H H 7.80 0.01 1 79 10 10 LEU HA H 4.06 0.01 1 80 10 10 LEU HB2 H 1.70 0.01 2 81 10 10 LEU HB3 H 1.70 0.01 2 82 10 10 LEU CA C 58.69 0.01 1 83 10 10 LEU CB C 42.69 0.01 1 84 11 11 LEU H H 7.72 0.01 1 85 11 11 LEU HA H 4.08 0.01 1 86 11 11 LEU HB2 H 1.84 0.01 1 87 11 11 LEU HB3 H 1.69 0.01 1 88 11 11 LEU CA C 59.32 0.01 1 89 11 11 LEU CB C 42.31 0.01 1 90 12 12 ALA HA H 4.05 0.01 1 91 12 12 ALA HB H 1.51 0.01 1 92 12 12 ALA CA C 56.29 0.01 1 93 12 12 ALA CB C 18.13 0.01 1 94 13 13 LEU H H 8.11 0.01 1 95 13 13 LEU HA H 4.08 0.01 1 96 13 13 LEU HB2 H 1.78 0.01 1 97 13 13 LEU HB3 H 1.63 0.01 1 98 13 13 LEU CA C 58.94 0.01 1 99 13 13 LEU CB C 42.75 0.01 1 100 14 14 LEU H H 8.67 0.01 1 101 14 14 LEU HA H 4.13 0.01 1 102 14 14 LEU HB2 H 1.93 0.01 1 103 14 14 LEU HB3 H 1.55 0.01 1 104 14 14 LEU HD1 H 0.89 0.01 1 105 14 14 LEU HD2 H 0.89 0.01 1 106 14 14 LEU CA C 58.66 0.01 1 107 14 14 LEU CB C 42.47 0.01 1 108 15 15 SER H H 8.27 0.01 1 109 15 15 SER HA H 4.27 0.01 1 110 15 15 SER HB2 H 4.14 0.01 1 111 15 15 SER HB3 H 4.02 0.01 1 112 15 15 SER CA C 62.57 0.01 1 113 15 15 SER CB C 63.88 0.01 1 114 16 16 CYS H H 7.85 0.01 1 115 16 16 CYS HA H 4.45 0.01 1 116 16 16 CYS HB2 H 3.23 0.01 1 117 16 16 CYS HB3 H 2.99 0.01 1 118 16 16 CYS CA C 62.66 0.01 1 119 16 16 CYS CB C 28.05 0.01 1 120 17 17 ILE H H 7.95 0.01 1 121 17 17 ILE HA H 4.21 0.01 1 122 17 17 ILE HB H 2.08 0.01 1 123 17 17 ILE HD1 H 0.90 0.01 1 124 17 17 ILE HG12 H 1.64 0.01 1 125 17 17 ILE HG13 H 1.37 0.01 1 126 17 17 ILE HG2 H 1.00 0.01 1 127 17 17 ILE CA C 64.13 0.01 1 128 17 17 ILE CB C 39.66 0.01 1 129 17 17 ILE CD1 C 13.54 0.01 1 130 17 17 ILE CG1 C 28.39 0.01 1 131 17 17 ILE CG2 C 17.74 0.01 1 132 18 18 THR H H 7.78 0.01 1 133 18 18 THR HA H 4.29 0.01 1 134 18 18 THR HB H 4.34 0.01 1 135 18 18 THR HG2 H 1.30 0.01 1 136 18 18 THR CA C 64.16 0.01 1 137 18 18 THR CB C 70.83 0.01 1 138 18 18 THR CG2 C 21.99 0.01 1 139 19 19 VAL HA H 4.25 0.01 1 140 19 19 VAL HB H 2.29 0.01 1 141 19 19 VAL HG1 H 1.10 0.01 1 142 19 19 VAL HG2 H 1.01 0.01 1 143 19 19 VAL CA C 64.85 0.01 1 144 19 19 VAL CB C 32.14 0.01 1 145 19 19 VAL CG1 C 22.41 0.01 1 146 19 19 VAL CG2 C 21.48 0.01 1 147 20 20 PRO HA H 4.46 0.01 1 148 20 20 PRO HB2 H 2.31 0.01 1 149 20 20 PRO HB3 H 1.98 0.01 1 150 20 20 PRO HD2 H 3.80 0.01 1 151 20 20 PRO HD3 H 3.76 0.01 1 152 20 20 PRO HG2 H 2.17 0.01 1 153 20 20 PRO HG3 H 2.04 0.01 1 154 20 20 PRO CA C 65.58 0.01 1 155 20 20 PRO CB C 31.97 0.01 1 156 20 20 PRO CD C 51.22 0.01 1 157 20 20 PRO CG C 28.40 0.01 1 158 21 21 VAL H H 7.56 0.01 1 159 21 21 VAL HA H 4.01 0.01 1 160 21 21 VAL HB H 2.18 0.01 1 161 21 21 VAL HG1 H 1.05 0.01 1 162 21 21 VAL HG2 H 1.00 0.01 1 163 21 21 VAL CA C 65.13 0.01 1 164 21 21 VAL CB C 33.19 0.01 1 165 22 22 SER H H 8.10 0.01 1 166 22 22 SER HA H 4.40 0.01 1 167 22 22 SER HB2 H 4.07 0.01 1 168 22 22 SER HB3 H 3.95 0.01 1 169 22 22 SER CA C 60.85 0.01 1 170 22 22 SER CB C 64.44 0.01 1 171 23 23 ALA HA H 4.22 0.01 1 172 23 23 ALA HB H 1.49 0.01 1 173 23 23 ALA CA C 55.14 0.01 1 174 23 23 ALA CB C 18.99 0.01 1 175 24 24 ALA H H 7.85 0.01 1 176 24 24 ALA HA H 4.18 0.01 1 177 24 24 ALA HB H 1.52 0.01 1 178 24 24 ALA CA C 55.29 0.01 1 179 24 24 ALA CB C 18.63 0.01 1 180 25 25 GLN H H 7.87 0.01 1 181 25 25 GLN HA H 4.25 0.01 1 182 25 25 GLN HB2 H 2.22 0.01 2 183 25 25 GLN HB3 H 2.22 0.01 2 184 25 25 GLN HG2 H 2.49 0.01 2 185 25 25 GLN HG3 H 2.49 0.01 2 186 25 25 GLN CA C 57.90 0.01 1 187 25 25 GLN CB C 30.04 0.01 1 188 25 25 GLN CG C 34.83 0.01 1 189 26 26 VAL H H 7.71 0.01 1 190 26 26 VAL HA H 4.03 0.01 1 191 26 26 VAL HB H 2.20 0.01 1 192 26 26 VAL HG1 H 1.05 0.01 1 193 26 26 VAL CA C 64.59 0.01 1 194 26 26 VAL CB C 33.18 0.01 1 195 27 27 LYS H H 7.96 0.01 1 196 27 27 LYS HA H 4.32 0.01 1 197 27 27 LYS HB2 H 1.93 0.01 1 198 27 27 LYS HB3 H 1.86 0.01 1 199 27 27 LYS HD2 H 1.74 0.01 2 200 27 27 LYS HD3 H 1.74 0.01 2 201 27 27 LYS HE2 H 3.04 0.01 2 202 27 27 LYS HE3 H 3.04 0.01 2 203 27 27 LYS HG2 H 1.56 0.01 1 204 27 27 LYS HG3 H 1.49 0.01 1 205 27 27 LYS CA C 57.12 0.01 1 206 27 27 LYS CB C 33.81 0.01 1 207 27 27 LYS CD C 29.73 0.01 1 208 27 27 LYS CE C 42.86 0.01 1 209 27 27 LYS CG C 25.53 0.01 1 stop_ save_